N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine

• ChemBase ID: 410370
• Molecular Formular: C14H11F4N5
• Molecular Mass: 325.2642528
• Monoisotopic Mass: 325.09505826
• SMILES: n1c(C(F)(F)F)nccc1N(Cc1nc2c([nH]1)cc(cc2)F)C
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CN(c1ccnc(n1)C(F)(F)F)C
• InChI: InChI=1S/C14H11F4N5/c1-23(12-4-5-19-13(22-12)14(16,17)18)7-11-20-9-3-2-8(15)6-10(9)21-11/h2-6H,7H2,1H3,(H,20,21)
• InChIKey: NGWCKJIZRMZIAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine
• IUPAC Traditional name: N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine
• Synonyms: N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.07032
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.663135
• LogD (pH = 7.4): 3.8115175
• Log P: 3.8138928
• Molar Refractivity: 76.1655 cm^3
• Polarizability: 28.111897 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.01
• LOG S: -3.22
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 4